(2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid

C17H21NO3 — CID 139610719

IUPAC(2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid
SMILESO=C(O)/C(=C/c1ccccc1)CC(=O)N1CCCCCC1
InChIInChI=1S/C17H21NO3/c19-16(18-10-6-1-2-7-11-18)13-15(17(20)21)12-14-8-4-3-5-9-14/h3-5,8-9,12H,1-2,6-7,10-11,13H2,(H,20,21)/b15-12+
InChIKeyRBDMSRAUIKKBRC-NTCAYCPXSA-N
MW287.36 g/mol
LogP2.95
Rot. Bonds4

About (2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid

(2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid (PubChem CID 139610719) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name(2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid
PubChem CID139610719
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid
SMILESO=C(O)/C(=C/c1ccccc1)CC(=O)N1CCCCCC1
InChIInChI=1S/C17H21NO3/c19-16(18-10-6-1-2-7-11-18)13-15(17(20)21)12-14-8-4-3-5-9-14/h3-5,8-9,12H,1-2,6-7,10-11,13H2,(H,20,21)/b15-12+
InChIKeyRBDMSRAUIKKBRC-NTCAYCPXSA-N
XLogP2.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-2-piperidin-1-ylprop-2-enoic acid
CID 141448411
methyl (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-benzylidene-4-oxobutanoate
CID 139636800
(2E)-4-(azonan-1-yl)-4-oxo-2-[[4-[2-(1-pyridin-2-ylethylideneamino)oxyethoxy]phenyl]methylidene]butanoic acid
CID 139845580
(2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-[(2-methylphenyl)methylidene]-4-oxobutanoic acid
CID 139636802
(E)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208524
2-(cyclohexylmethyl)-3-phenylprop-2-enoic acid
CID 68815602
(Z)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208525
6-oxo-N-phenyl-6-piperidin-1-ylhexanamide
CID 10850910
(2E)-4-(3-azaspiro[5.5]undecan-3-yl)-4-oxo-2-[(2-propan-2-ylphenyl)methylidene]butanoic acid
CID 139636794
(E)-2-chloro-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 909634
(E)-N-[(E)-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-3-phenylprop-2-enamide
CID 2295931
1,3-bis(azepan-1-yl)propane-1,3-dione
CID 108952660

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid?
The IUPAC name of (2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid (CID 139610719) is (2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid.
What is the SMILES notation for (2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid?
The canonical SMILES for (2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid is O=C(O)/C(=C/c1ccccc1)CC(=O)N1CCCCCC1.
What is the InChIKey of (2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid?
The InChIKey is RBDMSRAUIKKBRC-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H21NO3/c19-16(18-10-6-1-2-7-11-18)13-15(17(20)21)12-14-8-4-3-5-9-14/h3-5,8-9,12H,1-2,6-7,10-11,13H2,(H,20,21)/b15-12+.
What are the key properties of (2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid?
(2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid is sourced from PubChem (CID 139610719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).